(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C14H18O4 — CID 141284912

IUPAC(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCC1=C(O)CCCC1)C1=CC2OC2CC1
InChIInChI=1S/C14H18O4/c15-11-4-2-1-3-10(11)8-17-14(16)9-5-6-12-13(7-9)18-12/h7,12-13,15H,1-6,8H2
InChIKeyJOTLOCGGDMBPKB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.40
Rot. Bonds3

About (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 141284912) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Name(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID141284912
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESO=C(OCC1=C(O)CCCC1)C1=CC2OC2CC1
InChIInChI=1S/C14H18O4/c15-11-4-2-1-3-10(11)8-17-14(16)9-5-6-12-13(7-9)18-12/h7,12-13,15H,1-6,8H2
InChIKeyJOTLOCGGDMBPKB-UHFFFAOYSA-N
XLogP2.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 141284912) is (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is O=C(OCC1=C(O)CCCC1)C1=CC2OC2CC1.
What is the InChIKey of (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is JOTLOCGGDMBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-11-4-2-1-3-10(11)8-17-14(16)9-5-6-12-13(7-9)18-12/h7,12-13,15H,1-6,8H2.
What are the key properties of (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
(2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexen-1-yl)methyl 7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 141284912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).